Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution

2003 ◽  
Vol 119 (12) ◽  
pp. 5818-5827 ◽  
Author(s):  
Roberto Cammi ◽  
Luca Frediani ◽  
Benedetta Mennucci ◽  
Kenneth Ruud
Keyword(s):  
Excited State ◽  
Model Theory ◽  
Linear Response ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Polarizable Continuum

Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model

2014 ◽  
Vol 10 (5) ◽  
pp. 1848-1851 ◽  
Author(s):  
Siwar Chibani ◽  
Adèle D. Laurent ◽  
Aymeric Blondel ◽  
Benedetta Mennucci ◽  
Denis Jacquemin
Keyword(s):  
Excited State ◽  
Linear Response ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Solvated Molecules ◽  
Polarizable Continuum

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

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